4-(1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)thiomorpholine

• ChemBase编号: 621774
• 分子式: C21H30N4S
• 平均质量: 370.5547
• 单一同位素质量: 370.21911798
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN1CCC(N2CCSCC2)CC1
• Canonical SMILES: Cc1ccc(cc1C)c1n[nH]cc1CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C21H30N4S/c1-16-3-4-18(13-17(16)2)21-19(14-22-23-21)15-24-7-5-20(6-8-24)25-9-11-26-12-10-25/h3-4,13-14,20H,5-12,15H2,1-2H3,(H,22,23)
• InChIKey: JDTKADXOSUEEET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)thiomorpholine
• IUPAC传统名: 4-(1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)thiomorpholine
• 别名: 4-(1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)thiomorpholine

理论计算性质

JChem

• Acid pKa: 14.508256
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0606155
• LogD (pH = 7.4): 1.5502162
• Log P: 3.66671
• 摩尔折射率: 113.9459 cm^3
• 极化性: 44.746136 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -3.36
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4